GENERAL INFO

Title: 000038707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -974.206842270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0045 -7.2252 0.8607 7.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6178 -75.3070 -79.1227 2.0944 -1.1716 -1.8828

JOB |

Energies

Energy Value Units
SCF Done: -974.206840498 Eh
Zero-point correction 0.146703 Eh
Thermal correction to Energy 0.158297 Eh
Thermal correction to Enthalpy 0.159241 Eh
Thermal correction to Gibbs Free Energy 0.109082 Eh
Sum of electronic and zero-point Energies -974.060137 Eh
Sum of electronic and thermal Energies -974.048543 Eh
Sum of electronic and thermal Enthalpies -974.047599 Eh
Sum of electronic and thermal Free Energies -974.097759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8285 7.1144 -0.0073 7.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6712 -73.8127 -79.6924 -4.1370 0.0241 0.0026

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